Metabolite Pacritinib M1 metabolite

Name

Pacritinib M1 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9J4QL2SP4U

CAS number

Not Available

Weight

Average: 486.572
Monoisotopic: 486.226705462

Chemical Formula

C₂₈H₃₀N₄O₄

InChI Key

HWPAUBMGDYJWHS-OWOJBTEDSA-N

InChI

InChI=1S/C28H30N4O4/c33-27-7-4-12-32(27)13-16-36-26-9-8-24-18-23(26)20-35-15-2-1-14-34-19-21-5-3-6-22(17-21)25-10-11-29-28(30-24)31-25/h1-3,5-6,8-11,17-18H,4,7,12-16,19-20H2,(H,29,30,31)/b2-1+

IUPAC Name

1-{2-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-yloxy]ethyl}pyrrolidin-2-one

SMILES

O=C1CCCN1CCOC1=CC=C2NC3=NC=CC(=N3)C3=CC(COC\C=C\COCC1=C2)=CC=C3

Reactions

Pacritinib

Pacritinib M1 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0400900000-e0703477e71c09ad4240
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000300000-3d527dd87a39f09c749d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-2201900000-e81c58c66b8c9c667375
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i9-3409600000-2c9ed526fdd8179c73f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-7109700000-db5ad84c02a49f1c0c8a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1109200000-af976bd870d5294f4250

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	216.61195	predicted	DeepCCS 1.0 (2019)
[M+H]+	218.96996	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.06311	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 28661495
BindingDB: 50400310
ZINC: ZINC000095571692

Predicted Properties

Property	Value	Source
Water Solubility	0.055 mg/mL	ALOGPS
logP	4.17	ALOGPS
logP	3.62	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.1	Chemaxon
pKa (Strongest Basic)	2.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	85.81 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	139.05 m³·mol^-1	Chemaxon
Polarizability	52.53 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Pacritinib M1 metabolite

Structure for Pacritinib M1 metabolite

Collision Cross Sections (CCS)